CID 71591321

Butyl (2s)-2-[3-[(1s)-2-butoxy-1-methyl-2-oxo-ethyl]-2,2-dichloro-1,3-diaza-2$l^{4}-palladacyclopent-1-yl]propanoate

Structural Information

Molecular Formula
C16H32N2O4
SMILES
CCCCOC(=O)[C@H](C)NCCN[C@@H](C)C(=O)OCCCC
InChI
InChI=1S/C16H32N2O4/c1-5-7-11-21-15(19)13(3)17-9-10-18-14(4)16(20)22-12-8-6-2/h13-14,17-18H,5-12H2,1-4H3/t13-,14-/m0/s1
InChIKey
AIQSCDCYKGUTLS-KBPBESRZSA-N
Compound name
butyl (2S)-2-[2-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]ethylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.2362 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.24348 183.2
[M+Na]+ 339.22542 184.0
[M-H]- 315.22892 181.7
[M+NH4]+ 334.27002 196.7
[M+K]+ 355.19936 184.1
[M+H-H2O]+ 299.23346 175.6
[M+HCOO]- 361.23440 203.1
[M+CH3COO]- 375.25005 215.4
[M+Na-2H]- 337.21087 180.5
[M]+ 316.23565 188.1
[M]- 316.23675 188.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.